Artificial Intelligence Assists Discovery of Reaction Coordinates and Mechanisms from Molecular Dynamics Simulations

Understand

Exascale computing holds great opportunities for molecular dynamics (MD) simulations.

• However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms, and how to extract them from enormous amounts of data.
• Both aspects still rely heavily on human experts, which becomes a serious bottleneck when a large number of parallel simulations have to be orchestrated to take full advantage of the available computing power.
• Here, we use artificial intelligence (AI) both to guide the sampling and to extract the relevant mechanistic information.